1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline

C35H38N2O4 — CID 3053281

IUPAC1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline
SMILESCOc1ccc(-c2c(-c3ccc(CCN4CCCCC4)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C35H38N2O4/c1-38-30-13-12-27(21-31(30)39-2)34-29(25-10-8-24(9-11-25)14-18-36-16-6-5-7-17-36)23-37-19-15-26-20-32(40-3)33(41-4)22-28(26)35(34)37/h8-13,15,19-23H,5-7,14,16-18H2,1-4H3
InChIKeyJSLXKCCTYBAKHK-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.49
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline

1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline (PubChem CID 3053281) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline
PubChem CID3053281
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline
SMILESCOc1ccc(-c2c(-c3ccc(CCN4CCCCC4)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C35H38N2O4/c1-38-30-13-12-27(21-31(30)39-2)34-29(25-10-8-24(9-11-25)14-18-36-16-6-5-7-17-36)23-37-19-15-26-20-32(40-3)33(41-4)22-28(26)35(34)37/h8-13,15,19-23H,5-7,14,16-18H2,1-4H3
InChIKeyJSLXKCCTYBAKHK-UHFFFAOYSA-N
XLogP7.49
TPSA44.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline (CID 3053281) is 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline is COc1ccc(-c2c(-c3ccc(CCN4CCCCC4)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline?
The InChIKey is JSLXKCCTYBAKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-38-30-13-12-27(21-31(30)39-2)34-29(25-10-8-24(9-11-25)14-18-36-16-6-5-7-17-36)23-37-19-15-26-20-32(40-3)33(41-4)22-28(26)35(34)37/h8-13,15,19-23H,5-7,14,16-18H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline?
1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline has a molecular weight of 550.70 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 3053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).